1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

C32H27N3O3S — CID 108686550

About 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108686550) has the molecular formula C32H27N3O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108686550
• Molecular Formula: C32H27N3O3S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• SMILES: CCc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C32H27N3O3S/c1-4-20-14-16-22(17-15-20)35-27(25-18(2)33-24-13-9-8-12-23(24)25)26(29(37)32(35)38)28(36)30-19(3)34-31(39-30)21-10-6-5-7-11-21/h5-17,27,33,37H,4H2,1-3H3
• InChIKey: MQCHUSASEBEQPJ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 108686550) is 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is CCc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

The InChIKey is MQCHUSASEBEQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3S/c1-4-20-14-16-22(17-15-20)35-27(25-18(2)33-24-13-9-8-12-23(24)25)26(29(37)32(35)38)28(36)30-19(3)34-31(39-30)21-10-6-5-7-11-21/h5-17,27,33,37H,4H2,1-3H3.

What are the key properties of 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 533.65 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-4-hydroxy-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108686550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).